(2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one

C24H17BrO5 — CID 2018656

About (2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one

(2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one (PubChem CID 2018656) has the molecular formula C24H17BrO5 and a molecular weight of 465.30 g/mol. Its IUPAC name is (2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
• PubChem CID: 2018656
• Molecular Formula: C24H17BrO5
• Molecular Weight: 465.30 g/mol
• Exact Mass: 464.03
• IUPAC Name: (2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
• SMILES: COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\c2cccc(Br)c2)C3=O)cc1
• InChI: InChI=1S/C24H17BrO5/c1-28-18-7-5-16(6-8-18)21(26)14-29-19-9-10-20-22(13-19)30-23(24(20)27)12-15-3-2-4-17(25)11-15/h2-13H,14H2,1H3/b23-12-
• InChIKey: CONZYVLLFLULJS-FMCGGJTJSA-N
• XLogP: 5.34
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.30
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one?

The IUPAC name of (2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one (CID 2018656) is (2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one.

What is the SMILES notation for (2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one?

The canonical SMILES for (2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one is COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\c2cccc(Br)c2)C3=O)cc1.

What is the InChIKey of (2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one?

The InChIKey is CONZYVLLFLULJS-FMCGGJTJSA-N. The full InChI is InChI=1S/C24H17BrO5/c1-28-18-7-5-16(6-8-18)21(26)14-29-19-9-10-20-22(13-19)30-23(24(20)27)12-15-3-2-4-17(25)11-15/h2-13H,14H2,1H3/b23-12-.

What are the key properties of (2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one?

(2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one has a molecular weight of 465.30 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one is sourced from PubChem (CID 2018656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).